CID 12314745

(10s,11r)-pterosin c 4-glucoside

Structural Information

Molecular Formula

C₂₀H₂₈O₈

SMILES

CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C)O

InChI

InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3

InChIKey

VKDMMOFAMUXTQZ-UHFFFAOYSA-N

Compound name

3-hydroxy-2,5,7-trimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 396.1784 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.185676	192.1
[M+Na]+	419.167618	198.8
[M-H]-	395.171124	194.4
[M+NH4]+	414.212223	202.5
[M+K]+	435.141558	196.1
[M+H-H2O]+	379.175660	187.0
[M+HCOO]-	441.176601	201.7
[M+CH3COO]-	455.192251	218.3
[M+Na-2H]-	417.153066	186.9
[M]+	396.17785142	193.8
[M]-	396.17894858	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe